2-oxopropyl 1-phenylpyrazole-4-carboxylate

C13H12N2O3 — CID 55425880

IUPAC2-oxopropyl 1-phenylpyrazole-4-carboxylate
SMILESCC(=O)COC(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H12N2O3/c1-10(16)9-18-13(17)11-7-14-15(8-11)12-5-3-2-4-6-12/h2-8H,9H2,1H3
InChIKeyHMJPIAMISDONFJ-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.62
Rot. Bonds4

About 2-oxopropyl 1-phenylpyrazole-4-carboxylate

2-oxopropyl 1-phenylpyrazole-4-carboxylate (PubChem CID 55425880) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-oxopropyl 1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-oxopropyl 1-phenylpyrazole-4-carboxylate
PubChem CID55425880
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-oxopropyl 1-phenylpyrazole-4-carboxylate
SMILESCC(=O)COC(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H12N2O3/c1-10(16)9-18-13(17)11-7-14-15(8-11)12-5-3-2-4-6-12/h2-8H,9H2,1H3
InChIKeyHMJPIAMISDONFJ-UHFFFAOYSA-N
XLogP1.62
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
CID 55425881
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
CID 18169782
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
CID 18122694
pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate
CID 75485194
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-phenylpyrazole-4-carboxylate
CID 18166388
(2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate
CID 46546914
1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927
N-(2-amino-2-oxoethoxy)-1-phenylpyrazole-4-carboxamide
CID 112550736
(Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid
CID 81470345
1-phenylpyrazole-4-carbonyl iodide
CID 130257311
1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365495
ethyl 1-(4-acetamidophenyl)pyrazole-4-carboxylate
CID 155434676

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 1-phenylpyrazole-4-carboxylate?
The IUPAC name of 2-oxopropyl 1-phenylpyrazole-4-carboxylate (CID 55425880) is 2-oxopropyl 1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for 2-oxopropyl 1-phenylpyrazole-4-carboxylate?
The canonical SMILES for 2-oxopropyl 1-phenylpyrazole-4-carboxylate is CC(=O)COC(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-oxopropyl 1-phenylpyrazole-4-carboxylate?
The InChIKey is HMJPIAMISDONFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-10(16)9-18-13(17)11-7-14-15(8-11)12-5-3-2-4-6-12/h2-8H,9H2,1H3.
What are the key properties of 2-oxopropyl 1-phenylpyrazole-4-carboxylate?
2-oxopropyl 1-phenylpyrazole-4-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 55425880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).